benzyl N-[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]carbamate

C29H30N6O3 — CID 70654868

IUPACbenzyl N-[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]carbamate
SMILESCN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc(NC(=O)OCc5ccccc5)cc4)[nH]n3)cc2)CC1
InChIInChI=1S/C29H30N6O3/c1-34-15-17-35(18-16-34)25-13-9-23(10-14-25)28(36)31-27-19-26(32-33-27)22-7-11-24(12-8-22)30-29(37)38-20-21-5-3-2-4-6-21/h2-14,19H,15-18,20H2,1H3,(H,30,37)(H2,31,32,33,36)
InChIKeyOZLZIPAXURDELS-UHFFFAOYSA-N
MW510.60 g/mol
LogP4.83
Rot. Bonds7

About benzyl N-[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]carbamate

benzyl N-[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]carbamate (PubChem CID 70654868) has the molecular formula C29H30N6O3 and a molecular weight of 510.60 g/mol. Its IUPAC name is benzyl N-[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]carbamate
PubChem CID70654868
Molecular FormulaC29H30N6O3
Molecular Weight510.60 g/mol
Exact Mass510.24
IUPAC Namebenzyl N-[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]carbamate
SMILESCN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc(NC(=O)OCc5ccccc5)cc4)[nH]n3)cc2)CC1
InChIInChI=1S/C29H30N6O3/c1-34-15-17-35(18-16-34)25-13-9-23(10-14-25)28(36)31-27-19-26(32-33-27)22-7-11-24(12-8-22)30-29(37)38-20-21-5-3-2-4-6-21/h2-14,19H,15-18,20H2,1H3,(H,30,37)(H2,31,32,33,36)
InChIKeyOZLZIPAXURDELS-UHFFFAOYSA-N
XLogP4.83
TPSA102.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.60
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]carbamate?
The IUPAC name of benzyl N-[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]carbamate (CID 70654868) is benzyl N-[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]carbamate.
What is the SMILES notation for benzyl N-[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]carbamate?
The canonical SMILES for benzyl N-[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]carbamate is CN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc(NC(=O)OCc5ccccc5)cc4)[nH]n3)cc2)CC1.
What is the InChIKey of benzyl N-[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]carbamate?
The InChIKey is OZLZIPAXURDELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O3/c1-34-15-17-35(18-16-34)25-13-9-23(10-14-25)28(36)31-27-19-26(32-33-27)22-7-11-24(12-8-22)30-29(37)38-20-21-5-3-2-4-6-21/h2-14,19H,15-18,20H2,1H3,(H,30,37)(H2,31,32,33,36).
What are the key properties of benzyl N-[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]carbamate?
benzyl N-[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]carbamate has a molecular weight of 510.60 g/mol, XLogP of 4.83, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]carbamate is sourced from PubChem (CID 70654868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).