(3S)-N-[2-(3-hydroxypropoxy)-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide

C23H25N3O5 — CID 90668081

IUPAC(3S)-N-[2-(3-hydroxypropoxy)-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCOc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1OCCCO)CO2
InChIInChI=1S/C23H25N3O5/c1-29-19-4-6-21-16(10-19)9-17(14-31-21)23(28)26-20-5-3-15(18-12-24-25-13-18)11-22(20)30-8-2-7-27/h3-6,10-13,17,27H,2,7-9,14H2,1H3,(H,24,25)(H,26,28)/t17-/m0/s1
InChIKeyYHIPVWFQESXDIE-KRWDZBQOSA-N
MW423.47 g/mol
LogP3.04
Rot. Bonds8

About (3S)-N-[2-(3-hydroxypropoxy)-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide

(3S)-N-[2-(3-hydroxypropoxy)-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide (PubChem CID 90668081) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is (3S)-N-[2-(3-hydroxypropoxy)-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-(3-hydroxypropoxy)-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
PubChem CID90668081
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC Name(3S)-N-[2-(3-hydroxypropoxy)-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCOc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1OCCCO)CO2
InChIInChI=1S/C23H25N3O5/c1-29-19-4-6-21-16(10-19)9-17(14-31-21)23(28)26-20-5-3-15(18-12-24-25-13-18)11-22(20)30-8-2-7-27/h3-6,10-13,17,27H,2,7-9,14H2,1H3,(H,24,25)(H,26,28)/t17-/m0/s1
InChIKeyYHIPVWFQESXDIE-KRWDZBQOSA-N
XLogP3.04
TPSA105.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(3-hydroxypropoxy)-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide?
The IUPAC name of (3S)-N-[2-(3-hydroxypropoxy)-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide (CID 90668081) is (3S)-N-[2-(3-hydroxypropoxy)-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide.
What is the SMILES notation for (3S)-N-[2-(3-hydroxypropoxy)-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide?
The canonical SMILES for (3S)-N-[2-(3-hydroxypropoxy)-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide is COc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1OCCCO)CO2.
What is the InChIKey of (3S)-N-[2-(3-hydroxypropoxy)-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide?
The InChIKey is YHIPVWFQESXDIE-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H25N3O5/c1-29-19-4-6-21-16(10-19)9-17(14-31-21)23(28)26-20-5-3-15(18-12-24-25-13-18)11-22(20)30-8-2-7-27/h3-6,10-13,17,27H,2,7-9,14H2,1H3,(H,24,25)(H,26,28)/t17-/m0/s1.
What are the key properties of (3S)-N-[2-(3-hydroxypropoxy)-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide?
(3S)-N-[2-(3-hydroxypropoxy)-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide has a molecular weight of 423.47 g/mol, XLogP of 3.04, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-(3-hydroxypropoxy)-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide is sourced from PubChem (CID 90668081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).