[5-[4-[2-(carbamoylamino)ethoxy]phenyl]-1-(4-methoxyphenyl)pyrazol-3-yl]carbamic acid

C20H21N5O5 — CID 21090964

IUPAC[5-[4-[2-(carbamoylamino)ethoxy]phenyl]-1-(4-methoxyphenyl)pyrazol-3-yl]carbamic acid
SMILESCOc1ccc(-n2nc(NC(=O)O)cc2-c2ccc(OCCNC(N)=O)cc2)cc1
InChIInChI=1S/C20H21N5O5/c1-29-15-8-4-14(5-9-15)25-17(12-18(24-25)23-20(27)28)13-2-6-16(7-3-13)30-11-10-22-19(21)26/h2-9,12H,10-11H2,1H3,(H,23,24)(H,27,28)(H3,21,22,26)
InChIKeySYXJZKANRNSKPV-UHFFFAOYSA-N
MW411.42 g/mol
LogP2.68
Rot. Bonds8

About [5-[4-[2-(carbamoylamino)ethoxy]phenyl]-1-(4-methoxyphenyl)pyrazol-3-yl]carbamic acid

[5-[4-[2-(carbamoylamino)ethoxy]phenyl]-1-(4-methoxyphenyl)pyrazol-3-yl]carbamic acid (PubChem CID 21090964) has the molecular formula C20H21N5O5 and a molecular weight of 411.42 g/mol. Its IUPAC name is [5-[4-[2-(carbamoylamino)ethoxy]phenyl]-1-(4-methoxyphenyl)pyrazol-3-yl]carbamic acid.

Molecular Properties

Compound Name[5-[4-[2-(carbamoylamino)ethoxy]phenyl]-1-(4-methoxyphenyl)pyrazol-3-yl]carbamic acid
PubChem CID21090964
Molecular FormulaC20H21N5O5
Molecular Weight411.42 g/mol
Exact Mass411.15
IUPAC Name[5-[4-[2-(carbamoylamino)ethoxy]phenyl]-1-(4-methoxyphenyl)pyrazol-3-yl]carbamic acid
SMILESCOc1ccc(-n2nc(NC(=O)O)cc2-c2ccc(OCCNC(N)=O)cc2)cc1
InChIInChI=1S/C20H21N5O5/c1-29-15-8-4-14(5-9-15)25-17(12-18(24-25)23-20(27)28)13-2-6-16(7-3-13)30-11-10-22-19(21)26/h2-9,12H,10-11H2,1H3,(H,23,24)(H,27,28)(H3,21,22,26)
InChIKeySYXJZKANRNSKPV-UHFFFAOYSA-N
XLogP2.68
TPSA140.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.42
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-[3-(2-methoxyethoxy)-1-(4-methoxyphenyl)pyrazol-5-yl]phenoxy]ethylurea
CID 21091064
2-[4-[5-methoxy-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]phenoxy]ethylurea
CID 10022837
1-[5-[4-[2-(carbamoylamino)ethoxy]phenyl]-1-(4-methoxyphenyl)pyrazol-3-yl]-1,3,3-trimethylurea
CID 21091141
2-[4-[1-(6-methoxy-3-pyridinyl)-3-propan-2-ylpyrazol-5-yl]phenoxy]ethylurea
CID 21091103
2-[4-[2-(4-methoxyphenyl)-5-propan-2-yloxy-1,2,4-triazol-3-yl]phenoxy]ethylurea
CID 10386925
2-[4-[3-chloro-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]phenoxy]ethylurea
CID 21091069
2-[4-[1-(4-hydroxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethylurea
CID 21091035
2-[4-[1-(6-methoxy-3-pyridinyl)-3-propan-2-yloxypyrazol-5-yl]phenoxy]ethylurea
CID 21091099
methyl N-[2-[2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethylamino]-2-oxoethyl]carbamate
CID 58806823
tert-butyl N-[2-[4-[3-[methoxy(methyl)carbamoyl]-1-(4-methoxyphenyl)pyrazol-5-yl]phenoxy]ethyl]carbamate
CID 58806700
2-[4-[3-methoxy-1-(4-methoxyphenyl)pyrazol-5-yl]phenoxy]acetic acid
CID 58806820
tert-butyl N-[2-[4-[3-(cyclopropanecarbonyl)-1-(4-methoxyphenyl)pyrazol-5-yl]phenoxy]ethyl]carbamate
CID 58806761

Frequently Asked Questions

What is the IUPAC name of [5-[4-[2-(carbamoylamino)ethoxy]phenyl]-1-(4-methoxyphenyl)pyrazol-3-yl]carbamic acid?
The IUPAC name of [5-[4-[2-(carbamoylamino)ethoxy]phenyl]-1-(4-methoxyphenyl)pyrazol-3-yl]carbamic acid (CID 21090964) is [5-[4-[2-(carbamoylamino)ethoxy]phenyl]-1-(4-methoxyphenyl)pyrazol-3-yl]carbamic acid.
What is the SMILES notation for [5-[4-[2-(carbamoylamino)ethoxy]phenyl]-1-(4-methoxyphenyl)pyrazol-3-yl]carbamic acid?
The canonical SMILES for [5-[4-[2-(carbamoylamino)ethoxy]phenyl]-1-(4-methoxyphenyl)pyrazol-3-yl]carbamic acid is COc1ccc(-n2nc(NC(=O)O)cc2-c2ccc(OCCNC(N)=O)cc2)cc1.
What is the InChIKey of [5-[4-[2-(carbamoylamino)ethoxy]phenyl]-1-(4-methoxyphenyl)pyrazol-3-yl]carbamic acid?
The InChIKey is SYXJZKANRNSKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O5/c1-29-15-8-4-14(5-9-15)25-17(12-18(24-25)23-20(27)28)13-2-6-16(7-3-13)30-11-10-22-19(21)26/h2-9,12H,10-11H2,1H3,(H,23,24)(H,27,28)(H3,21,22,26).
What are the key properties of [5-[4-[2-(carbamoylamino)ethoxy]phenyl]-1-(4-methoxyphenyl)pyrazol-3-yl]carbamic acid?
[5-[4-[2-(carbamoylamino)ethoxy]phenyl]-1-(4-methoxyphenyl)pyrazol-3-yl]carbamic acid has a molecular weight of 411.42 g/mol, XLogP of 2.68, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-[2-(carbamoylamino)ethoxy]phenyl]-1-(4-methoxyphenyl)pyrazol-3-yl]carbamic acid is sourced from PubChem (CID 21090964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).